Keywords = Density functional theory %28DFT%29
Computational Insights into HVA/β-CD Inclusion Complexes: Thermodynamics, Structural Analysis, and NMR Correlations

Volume 12, Issue 3, September 2024, Pages 801-819

Bouallag Fawzia; A. Bendjeddou; H. Nouioua; T. Abbaz; A.K. Gouasmia; D. Villemin

Computational Insights into HVA/β-CD Inclusion Complexes: Thermodynamics, Structural Analysis, and NMR Correlations


Photocatalytic and Optical Performances of CeO2 by Substitution of Titanium

Volume 9, Issue 4, December 2021, Pages 553-564

Hussein A. Miran; Zainab N. Jaf; Imad H. Khaleel; Abdulkareem A. Alkhafaji

Photocatalytic and Optical Performances of CeO2 by Substitution of Titanium


Adsorption Behavior, Electronical and Thermodynamic Properties of Ornidazole Drug on C60 Fullerene Doped with Si, B and Al: A Quantum Mechanical Simulation

Volume 9, Issue 1, March 2021, Pages 151-164

Mohammad Hossein Fekri; Rahim Bazvand; Mousa Solymani; Maryam Razavi Mehr

Adsorption Behavior, Electronical and Thermodynamic Properties of Ornidazole Drug on C60 Fullerene Doped with Si, B and Al: A Quantum Mechanical Simulation


Sulfur Dioxide Internal and External Adsorption on the Single-Walled Carbon Nanotubes: DFT Study

Volume 2, Issue 1, June 2014, Pages 30-40

Mohsen Oftadeh; Marzieh Gholamian; Hassan Hadi Abdallah

Sulfur Dioxide Internal and External Adsorption on the Single-Walled Carbon Nanotubes: DFT Study